Information card for entry 1551972

Structure parameters

• Formula: C7 H6 F8 O3 S
• Calculated formula: C7 H6 F8 O3 S
• SMILES: S(=O)(=O)(OC1[C@@H](F)[C@@H](F)C(F)[C@@H](F)[C@H]1F)C(F)(F)F
• Title of publication: All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarized cyclohexane
• Authors of publication: Neil S. Keddie; Alexandra M. Z. Slawin; Tomas Lebl; Douglas Philp; David O Hagan
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 483 - 488
• a: 5.6059 ± 0.0014 Å
• b: 7.4253 ± 0.0017 Å
• c: 13.076 ± 0.003 Å
• α: 90°
• β: 97.192 ± 0.003°
• γ: 90°
• Cell volume: 540 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No